Regensburg 2022 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 50: Frontiers of Electronic Structure Theory: Focus on Artificial Intelligence Applied to Real Materials 2
O 50.10: Vortrag
Mittwoch, 7. September 2022, 17:15–17:30, S054
Ab initio study of many-body interacting nonlinear optical photoconductivity tensors — •Peio Garcia-Goiricelaya1, Jyoti Krishna1, and Julen Ibañez-Azpiroz1,2 — 1Centro de Física de Materiales, University of the Basque Country UPV/EHU, Spain — 2IKERBASQUE Basque Foundation for Science, Spain
We present a general scheme for calculating the many-body interacting second-order optical photoconductivity tensor from first-principles. Our practical implementation starts from the length-gauge formulation of the single-particle non-interacting second-order response tensor [1] that is efficiently calculated using Wannier interpolation [2]. In a second step, we make use of the TD-CDFT in order to extract the many-body interacting response tensor, taking into account collective excitations, i.e. excitonic effects for semiconductors and plasmonic effects for metals. We employ this scheme to assess the impact of many-body excitations on second harmonic generation and benchmark our results with experiments on the semiconducting GaAs [3] and the semimetal TaAs [4], as well as with early calculations [5].
Funding provided by the European Union’s Horizon 2020 research and innovation programme under the European Research Council (ERC) grant agreement No 946629.
[1] J. E. Sipe and A. I. Shkrebtii, Phys. Rev. B 61, 5337 (2000).
[2] G. Pizzi et al., J. Phys. Cond.Matt. 32, 165902 (2020)
[3] S. Bergfeld and W. Daum, Phys. Rev. Lett. 90, 036801 (2003).
[4] Shreyas Patankar et al., Phys. Rev. B 98, 165113 (2018).
[5] E. Luppi et al., Phys. Rev. B 82, 235201 (2010).